(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid

C14H29NO4S — CID 87584744

IUPAC(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid
SMILESCCCCCCCCS(=O)(=O)N(CCC)[C@@H](C)C(=O)O
InChIInChI=1S/C14H29NO4S/c1-4-6-7-8-9-10-12-20(18,19)15(11-5-2)13(3)14(16)17/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyUNSVNORFKADELU-ZDUSSCGKSA-N
MW307.46 g/mol
LogP2.86
Rot. Bonds12

About (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid

(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid (PubChem CID 87584744) has the molecular formula C14H29NO4S and a molecular weight of 307.46 g/mol. Its IUPAC name is (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid
PubChem CID87584744
Molecular FormulaC14H29NO4S
Molecular Weight307.46 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid
SMILESCCCCCCCCS(=O)(=O)N(CCC)[C@@H](C)C(=O)O
InChIInChI=1S/C14H29NO4S/c1-4-6-7-8-9-10-12-20(18,19)15(11-5-2)13(3)14(16)17/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyUNSVNORFKADELU-ZDUSSCGKSA-N
XLogP2.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid (CID 87584744) is (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid is CCCCCCCCS(=O)(=O)N(CCC)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid?
The InChIKey is UNSVNORFKADELU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29NO4S/c1-4-6-7-8-9-10-12-20(18,19)15(11-5-2)13(3)14(16)17/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid?
(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid has a molecular weight of 307.46 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[octylsulfonyl(propyl)amino]propanoic acid is sourced from PubChem (CID 87584744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).